CID 10613439

Syn-1012

Structural Information

Molecular Formula
C12H10N4O3S
SMILES
CN1C=C(N=N1)/C=C/C=C/2\[C@@H]3N(C2=O)C(=CS3)C(=O)O
InChI
InChI=1S/C12H10N4O3S/c1-15-5-7(13-14-15)3-2-4-8-10(17)16-9(12(18)19)6-20-11(8)16/h2-6,11H,1H3,(H,18,19)/b3-2+,8-4-/t11-/m1/s1
InChIKey
WKXXDNCAIXAEGU-YLQBLWJDSA-N
Compound name
(5R,6Z)-6-[(E)-3-(1-methyltriazol-4-yl)prop-2-enylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

290.04736 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.05464 163.3
[M+Na]+ 313.03658 171.6
[M-H]- 289.04008 165.3
[M+NH4]+ 308.08118 171.7
[M+K]+ 329.01052 170.2
[M+H-H2O]+ 273.04462 151.1
[M+HCOO]- 335.04556 174.9
[M+CH3COO]- 349.06121 198.7
[M+Na-2H]- 311.02203 159.4
[M]+ 290.04681 174.8
[M]- 290.04791 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.